| .. |
|
ao_basis
|
Develop (#15)
|
2019-03-07 16:29:06 +01:00 |
|
ao_one_e_ints
|
Warnings in documentation
|
2019-01-29 17:09:08 +01:00 |
|
ao_two_e_erf_ints
|
Warnings in documentation
|
2019-01-29 17:09:08 +01:00 |
|
ao_two_e_ints
|
minor modifs
|
2019-04-08 16:15:13 +02:00 |
|
aux_quantities
|
added the definition of the input density in the AO basis
|
2019-04-09 00:10:01 +02:00 |
|
becke_numerical_grid
|
fixed bug for X atoms in grid DFT
|
2019-03-27 13:14:55 +01:00 |
|
bitmask
|
modified core_inact_act_virt.irp.f
|
2019-05-10 16:00:04 +02:00 |
|
cipsi
|
pseudo check of the symmetry
|
2019-04-26 17:56:57 +02:00 |
|
cis
|
added check_sym
|
2019-04-26 17:32:52 +02:00 |
|
cisd
|
added check_sym
|
2019-04-26 17:31:15 +02:00 |
|
davidson
|
Fixed triplet
|
2019-03-20 13:39:04 +01:00 |
|
davidson_dressed
|
Initial commit
|
2019-01-25 11:39:31 +01:00 |
|
davidson_undressed
|
Initial commit
|
2019-01-25 11:39:31 +01:00 |
|
density_for_dft
|
added the definition of the input density in the AO basis
|
2019-04-09 00:10:01 +02:00 |
|
determinants
|
added check_sym
|
2019-04-26 17:31:15 +02:00 |
|
dft_keywords
|
Develop (#10)
|
2019-02-22 19:19:58 +01:00 |
|
dft_one_e
|
Develop (#15)
|
2019-03-07 16:29:06 +01:00 |
|
dft_utils_in_r
|
fixed bug for dummy atoms X
|
2019-03-27 12:56:32 +01:00 |
|
dft_utils_one_e
|
fixed h_core energy for multistate
|
2019-03-08 16:14:43 +01:00 |
|
dressing
|
Initial commit
|
2019-01-25 11:39:31 +01:00 |
|
dummy
|
Develop (#15)
|
2019-03-07 16:29:06 +01:00 |
|
electrons
|
Initial commit
|
2019-01-25 11:39:31 +01:00 |
|
ezfio_files
|
Develop (#10)
|
2019-02-22 19:19:58 +01:00 |
|
fci
|
Removed Core from qp_run
|
2019-03-13 14:44:21 +01:00 |
|
functionals
|
Develop (#15)
|
2019-03-07 16:29:06 +01:00 |
|
generators_cas
|
Initial commit
|
2019-01-25 11:39:31 +01:00 |
|
generators_full
|
Initial commit
|
2019-01-25 11:39:31 +01:00 |
|
hartree_fock
|
Develop (#10)
|
2019-02-22 19:19:58 +01:00 |
|
iterations
|
Develop (#10)
|
2019-02-22 19:19:58 +01:00 |
|
kohn_sham
|
Develop (#10)
|
2019-02-22 19:19:58 +01:00 |
|
kohn_sham_rs
|
Develop (#15)
|
2019-03-07 16:29:06 +01:00 |
|
mo_basis
|
Doc'
|
2019-03-13 15:56:44 +01:00 |
|
mo_guess
|
Initial commit
|
2019-01-25 11:39:31 +01:00 |
|
mo_one_e_ints
|
Mono -> Single
|
2019-02-04 23:51:09 +01:00 |
|
mo_two_e_erf_ints
|
Initial commit
|
2019-01-25 11:39:31 +01:00 |
|
mo_two_e_ints
|
Initial commit
|
2019-01-25 11:39:31 +01:00 |
|
mpi
|
Initial commit
|
2019-01-25 11:39:31 +01:00 |
|
nuclei
|
fixed bug for dummy atoms X
|
2019-03-27 12:56:32 +01:00 |
|
perturbation
|
Develop (#10)
|
2019-02-22 19:19:58 +01:00 |
|
pseudo
|
Initial commit
|
2019-01-25 11:39:31 +01:00 |
|
psiref_cas
|
Initial commit
|
2019-01-25 11:39:31 +01:00 |
|
psiref_utils
|
Initial commit
|
2019-01-25 11:39:31 +01:00 |
|
scf_utils
|
Doc'
|
2019-03-13 15:56:44 +01:00 |
|
selectors_cassd
|
Warnings in documentation
|
2019-01-29 17:09:08 +01:00 |
|
selectors_full
|
Initial commit
|
2019-01-25 11:39:31 +01:00 |
|
selectors_utils
|
Initial commit
|
2019-01-25 11:39:31 +01:00 |
|
single_ref_method
|
Initial commit
|
2019-01-25 11:39:31 +01:00 |
|
tools
|
added rotate mos
|
2019-05-09 23:58:36 +02:00 |
|
utils
|
Initial commit
|
2019-01-25 11:39:31 +01:00 |
|
zmq
|
Fixed davidson ZMQ termination
|
2019-02-05 18:44:03 +01:00 |
|
README.rst
|
Initial commit
|
2019-01-25 11:39:31 +01:00 |
